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Identification
NameO-Phosphoethanolamine
Accession NumberDB01738  (DB04403, EXPT02671)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
Synonyms
SynonymLanguageCode
Colamine phosphoric acidNot AvailableNot Available
PhosphorylethanolamineNot AvailableNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS number1071-23-4
WeightAverage: 155.0896
Monoisotopic: 155.034744325
Chemical FormulaC3H10NO4P
InChI KeyKUQZVISZELWDNZ-UHFFFAOYSA-N
InChI
InChI=1S/C3H10NO4P/c4-2-1-3-8-9(5,6)7/h1-4H2,(H2,5,6,7)
IUPAC Name
(3-aminopropoxy)phosphonic acid
SMILES
NCCCOP(O)(O)=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.
KingdomOrganic compounds
Super ClassOrganophosphorus compounds
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentMonoalkyl phosphates
Alternative Parents
Substituents
  • Monoalkyl phosphate
  • Organic phosphate
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.8929
Blood Brain Barrier+0.7352
Caco-2 permeable-0.6239
P-glycoprotein substrateNon-substrate0.7014
P-glycoprotein inhibitor INon-inhibitor0.896
P-glycoprotein inhibitor IINon-inhibitor0.9627
Renal organic cation transporterNon-inhibitor0.8457
CYP450 2C9 substrateNon-substrate0.8409
CYP450 2D6 substrateNon-substrate0.7827
CYP450 3A4 substrateNon-substrate0.6964
CYP450 1A2 substrateNon-inhibitor0.8481
CYP450 2C9 substrateNon-inhibitor0.9186
CYP450 2D6 substrateNon-inhibitor0.9447
CYP450 2C19 substrateNon-inhibitor0.9092
CYP450 3A4 substrateNon-inhibitor0.8276
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9621
Ames testNon AMES toxic0.6669
CarcinogenicityNon-carcinogens0.7269
BiodegradationNot ready biodegradable0.5387
Rat acute toxicity1.7762 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7061
hERG inhibition (predictor II)Non-inhibitor0.8376
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental Properties
PropertyValueSource
melting point241-243 °CPhysProp
Predicted Properties
PropertyValueSource
Water Solubility25.5 mg/mLALOGPS
logP-1.3ALOGPS
logP-2.4ChemAxon
logS-0.78ALOGPS
pKa (Strongest Acidic)1.77ChemAxon
pKa (Strongest Basic)10.14ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.78 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity31.95 m3·mol-1ChemAxon
Polarizability13.25 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Protein kinase C beta type

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Protein kinase C beta type P05771 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:15